GENERAL INFO

Title: 000066457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1144.53324200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3548 -7.4378 1.7999 8.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2609 -128.9815 -106.9167 2.2844 -2.0646 4.3759

JOB |

Energies

Energy Value Units
SCF Done: -1144.53316364 Eh
Zero-point correction 0.254537 Eh
Thermal correction to Energy 0.272860 Eh
Thermal correction to Enthalpy 0.273804 Eh
Thermal correction to Gibbs Free Energy 0.205411 Eh
Sum of electronic and zero-point Energies -1144.278627 Eh
Sum of electronic and thermal Energies -1144.260304 Eh
Sum of electronic and thermal Enthalpies -1144.259360 Eh
Sum of electronic and thermal Free Energies -1144.327753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6356 -7.3332 1.8402 8.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3320 -127.0509 -106.8314 1.4724 -1.8773 4.1861

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